#!/bin/bash
# Script to run vasp

# Get the number of processors, by default, 1
if [ "$#" -ge 1 ]; then
   np=$1
else
   np=4
fi

# Run vasp
mpirun --allow-run-as-root -np ${np} vasp

# clean up
rm -rf CHG CONTCAR OSZICAR PBS.batch PCDAT XDATCAR CHGCAR IBZKPT vasprun.xml WAVECAR REPORT

exit 0
